N,N-dimethyl-3-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)sulfamoyl]benzamide

• ChemBase编号: 459309
• 分子式: C17H21N3O3S2
• 平均质量: 379.49694
• 单一同位素质量: 379.10243355
• SMILES: S(=O)(=O)(NC1c2nc(sc2CCC1)C)c1cc(C(=O)N(C)C)ccc1
• Canonical SMILES: Cc1sc2c(n1)C(CCC2)NS(=O)(=O)c1cccc(c1)C(=O)N(C)C
• InChI: InChI=1S/C17H21N3O3S2/c1-11-18-16-14(8-5-9-15(16)24-11)19-25(22,23)13-7-4-6-12(10-13)17(21)20(2)3/h4,6-7,10,14,19H,5,8-9H2,1-3H3
• InChIKey: GMYMKZCEKRGGEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)sulfamoyl]benzamide
• IUPAC传统名: N,N-dimethyl-3-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)sulfamoyl]benzamide
• 别名: N,N-dimethyl-3-{[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)amino]sulfonyl}benzamide

理论计算性质

JChem

• Acid pKa: 9.852316
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9595679
• LogD (pH = 7.4): 1.9607812
• Log P: 1.9621692
• 摩尔折射率: 97.9189 cm^3
• 极化性: 37.86823 Å^3
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.27
• LOG S: -3.05
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 3